Permeation and Sorption in Polymer Membrane Based on a Molecular Dynamics Simulation

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  • 計算化学を利用した高分子膜へのガス透過・収着の評価
  • ケイサン カガク オ リヨウシタ コウブンシ マク エノ ガス トウカ シュウチャク ノ ヒョウカ

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Abstract

The permeability, diffusivity and solubility of gas in rubbery polymer membrane have been studied using a pseudononequilibrium　molecular dynamics (MD) simulation. We employed the ‘permeation simulation’ composed of　gas/membrane/vacuum, and another is the ‘sorption simulation’ composed of gas/membrane/gas. In both models,　the adoption of the virtual liquid molecules, which have no interaction with the gas molecules, allowed the control of　the system pressure that led to the quantitative transport simulation analogous to the real experiments. The permeation　coefficient, the mutual diffusion coefficient and solubility coefficient of oxygen in poly(dimethyl siloxane) at 298　K were directly obtained from the present MD simulation using the two simulation models. These calculated parameters　were comparable to the experimental values. The present method may be useful for obtaining information on　the microscopic aspects of the transport process of small molecules both at the interface and inside the rubbery polymer　membrane.

Journal

  • MEMBRANE

    MEMBRANE 32 (2), 62-70, 2007

    THE MEMBRANE SOCIETY OF JAPAN

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